N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine

C54H35N — CID 121285036

IUPACN,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5c6ccccc6cc6ccccc56)cc4)c4cccc5c4ccc4ccccc45)cc3)c3ccccc3cc2c1
InChIInChI=1S/C54H35N/c1-6-17-45-36(12-1)28-33-51-50(45)22-11-23-52(51)55(43-29-24-37(25-30-43)53-46-18-7-2-13-39(46)34-40-14-3-8-19-47(40)53)44-31-26-38(27-32-44)54-48-20-9-4-15-41(48)35-42-16-5-10-21-49(42)54/h1-35H
InChIKeyMLRKJDQVBOMBSN-UHFFFAOYSA-N
MW697.88 g/mol
LogP15.41
Rot. Bonds5

About N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine

N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine (PubChem CID 121285036) has the molecular formula C54H35N and a molecular weight of 697.88 g/mol. Its IUPAC name is N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine.

Molecular Properties

Compound NameN,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine
PubChem CID121285036
Molecular FormulaC54H35N
Molecular Weight697.88 g/mol
Exact Mass697.28
IUPAC NameN,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5c6ccccc6cc6ccccc56)cc4)c4cccc5c4ccc4ccccc45)cc3)c3ccccc3cc2c1
InChIInChI=1S/C54H35N/c1-6-17-45-36(12-1)28-33-51-50(45)22-11-23-52(51)55(43-29-24-37(25-30-43)53-46-18-7-2-13-39(46)34-40-14-3-8-19-47(40)53)44-31-26-38(27-32-44)54-48-20-9-4-15-41(48)35-42-16-5-10-21-49(42)54/h1-35H
InChIKeyMLRKJDQVBOMBSN-UHFFFAOYSA-N
XLogP15.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)phenanthren-1-amine
CID 169064330
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-ylphenanthren-2-amine
CID 169064424
N-naphthalen-1-yl-N-[4-[10-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]anthracen-9-yl]phenyl]naphthalen-2-amine
CID 58758001
2-N,7-N-dinaphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N-phenylphenanthrene-2,7-diamine
CID 58807472
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)phenanthren-1-amine
CID 169062488
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809817
2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 59754864
2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine
CID 59754883
2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 59754912
N-(3-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]phenanthren-1-amine
CID 167272714
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N,N,4-tris(4-anthracen-9-ylphenyl)aniline
CID 58383816

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine?
The IUPAC name of N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine (CID 121285036) is N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine.
What is the SMILES notation for N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine?
The canonical SMILES for N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine is c1ccc2c(-c3ccc(N(c4ccc(-c5c6ccccc6cc6ccccc56)cc4)c4cccc5c4ccc4ccccc45)cc3)c3ccccc3cc2c1.
What is the InChIKey of N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine?
The InChIKey is MLRKJDQVBOMBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N/c1-6-17-45-36(12-1)28-33-51-50(45)22-11-23-52(51)55(43-29-24-37(25-30-43)53-46-18-7-2-13-39(46)34-40-14-3-8-19-47(40)53)44-31-26-38(27-32-44)54-48-20-9-4-15-41(48)35-42-16-5-10-21-49(42)54/h1-35H.
What are the key properties of N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine?
N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine has a molecular weight of 697.88 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine is sourced from PubChem (CID 121285036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).